[XtalOpt-devel] Notice
David C. Lonie
loniedavid at gmail.com
Fri Jun 11 12:06:35 PDT 2010
Hi all,
Lots of changes today. Most notably, the resume files (xtalopt.state
and xtal.state) have been put under a versioning system.
Commits of interest:
abfdd7528d46265d0329d01be0a52aec2b51c3a8
cf4d47733183484fc44cba0a1cc44db9120ccfa2
When resuming old sessions with the new code, you may see several new
messages in the terminal along the lines of:
Updating "/blah/blah/blah/xtal.state" from Version 0 -> 1
This is ok -- it just means that it is using the old read-and-parse
method to import the structure as opposed to the new QSettings base
approach. When the session is saved, it will automatically rewrite the
xtal.state files in the new QSettings format.
Before hitting refresh when resuming sessions, skim through the
progress table and make sure that everything looks ok. If something
seems off, contact me before refreshing.
I've tested this thoroughly on my system and you should not expect any
problems, but just take a moment to ensure that the structures have
loaded correctly.
Thanks,
Dave
From: noreply at github.com
Subject: [XtalOpt-devel] [dlonie/XtalOpt] e87717: Fix typo in documentation
Date: Fri, 11 Jun 2010 11:55:10 -0700
> xtalopt-devel at lists.openmolecules.net
> Date: Fri, 11 Jun 2010 11:55:10 -0700
> Sender: xtalopt-devel-bounces at lists.openmolecules.net
> Received-SPF: neutral (google.com: 66.33.206.23 is neither permitted nor denied by best guess record for domain of xtalopt-devel-bounces at lists.openmolecules.net) client-ip=66.33.206.23;
>
> Branch: refs/heads/master
> Home: https://github.com/dlonie/XtalOpt
>
> Commit: e877172e1d12ba7e06e29bf90ef6ddb2e01cfee3
> https://github.com/dlonie/XtalOpt/commit/e877172e1d12ba7e06e29bf90ef6ddb2e01cfee3
> Author: David Lonie <loniedavid at gmail.com>
> Date: 2010-06-11 (Fri, 11 Jun 2010)
>
> Changed paths:
> M src/globalsearch/queuemanager.h
>
> Log Message:
> -----------
> Fix typo in documentation
>
>
> Commit: c842dc4d19d0a68cac7f8095169ae2bfa1524f01
> https://github.com/dlonie/XtalOpt/commit/c842dc4d19d0a68cac7f8095169ae2bfa1524f01
> Author: David Lonie <loniedavid at gmail.com>
> Date: 2010-06-11 (Fri, 11 Jun 2010)
>
> Changed paths:
> M src/globalsearch/optbase.h
> M src/globalsearch/queuemanager.h
>
> Log Message:
> -----------
> Merge branch 'documentation_fix'
>
>
> Commit: 5cc08eac92957c41a7ba918be345b784f1c356af
> https://github.com/dlonie/XtalOpt/commit/5cc08eac92957c41a7ba918be345b784f1c356af
> Author: David Lonie <loniedavid at gmail.com>
> Date: 2010-06-11 (Fri, 11 Jun 2010)
>
> Changed paths:
> M src/globalsearch/optimizer.cpp
>
> Log Message:
> -----------
> GlobalSearch::Optimizer functions now write settings to the m_opt->getIDString().toLower() namespace.
>
>
> Commit: 0ce40ea94017d15095c8062343bddcdc426e8110
> https://github.com/dlonie/XtalOpt/commit/0ce40ea94017d15095c8062343bddcdc426e8110
> Author: David Lonie <loniedavid at gmail.com>
> Date: 2010-06-11 (Fri, 11 Jun 2010)
>
> Changed paths:
> M src/globalsearch/optimizer.cpp
>
> Log Message:
> -----------
> Merge branch 'gs_optimizer_save_path_bug23'
>
>
> Commit: abfdd7528d46265d0329d01be0a52aec2b51c3a8
> https://github.com/dlonie/XtalOpt/commit/abfdd7528d46265d0329d01be0a52aec2b51c3a8
> Author: David Lonie <loniedavid at gmail.com>
> Date: 2010-06-11 (Fri, 11 Jun 2010)
>
> Changed paths:
> M src/xtalopt/ui/tab_edit.cpp
> M src/xtalopt/ui/tab_init.cpp
> M src/xtalopt/ui/tab_opt.cpp
> M src/xtalopt/ui/tab_plot.cpp
> M src/xtalopt/ui/tab_progress.cpp
> M src/xtalopt/ui/tab_sys.cpp
> M src/xtalopt/xtalopt.cpp
>
> Log Message:
> -----------
> Added versioned configs for all of XtalOpt.
>
>
> Commit: 9e2af99f65768ba451707d32bc6fa74d55f2d202
> https://github.com/dlonie/XtalOpt/commit/9e2af99f65768ba451707d32bc6fa74d55f2d202
> Author: David Lonie <loniedavid at gmail.com>
> Date: 2010-06-11 (Fri, 11 Jun 2010)
>
> Changed paths:
> M src/randomdock/randomdock.cpp
> M src/randomdock/ui/tab_conformers.cpp
> M src/randomdock/ui/tab_edit.cpp
> M src/randomdock/ui/tab_init.cpp
> M src/randomdock/ui/tab_params.cpp
> M src/randomdock/ui/tab_plot.cpp
> M src/randomdock/ui/tab_progress.cpp
> M src/randomdock/ui/tab_sys.cpp
>
> Log Message:
> -----------
> Added versioned configs for all of RandomDock.
>
>
> Commit: 970b1a989723f8823b69cd0a1322cf88e0ec5200
> https://github.com/dlonie/XtalOpt/commit/970b1a989723f8823b69cd0a1322cf88e0ec5200
> Author: David Lonie <loniedavid at gmail.com>
> Date: 2010-06-11 (Fri, 11 Jun 2010)
>
> Changed paths:
> M src/randomdock/randomdock.cpp
> M src/randomdock/ui/tab_conformers.cpp
> M src/randomdock/ui/tab_edit.cpp
> M src/randomdock/ui/tab_init.cpp
> M src/randomdock/ui/tab_params.cpp
> M src/randomdock/ui/tab_plot.cpp
> M src/randomdock/ui/tab_progress.cpp
> M src/randomdock/ui/tab_sys.cpp
> M src/xtalopt/ui/tab_edit.cpp
> M src/xtalopt/ui/tab_init.cpp
> M src/xtalopt/ui/tab_opt.cpp
> M src/xtalopt/ui/tab_plot.cpp
> M src/xtalopt/ui/tab_progress.cpp
> M src/xtalopt/ui/tab_sys.cpp
> M src/xtalopt/xtalopt.cpp
>
> Log Message:
> -----------
> Merge branch 'version_configs_bug6'
>
>
> Commit: cf4d47733183484fc44cba0a1cc44db9120ccfa2
> https://github.com/dlonie/XtalOpt/commit/cf4d47733183484fc44cba0a1cc44db9120ccfa2
> Author: David Lonie <loniedavid at gmail.com>
> Date: 2010-06-11 (Fri, 11 Jun 2010)
>
> Changed paths:
> M src/globalsearch/structure.cpp
> M src/globalsearch/structure.h
> M src/xtalopt/structures/xtal.cpp
> M src/xtalopt/structures/xtal.h
> M src/xtalopt/xtalopt.cpp
>
> Log Message:
> -----------
> Rewrote the structure class to save settings using a versioned QSettings object.
>
> Old XtalOpt sessions should update automatically.
>
>
> Commit: ecc23dfb23f49de43c47820fadb5f42fedaf94c6
> https://github.com/dlonie/XtalOpt/commit/ecc23dfb23f49de43c47820fadb5f42fedaf94c6
> Author: David Lonie <loniedavid at gmail.com>
> Date: 2010-06-11 (Fri, 11 Jun 2010)
>
> Changed paths:
> M src/globalsearch/structure.cpp
> M src/globalsearch/structure.h
> M src/xtalopt/structures/xtal.cpp
> M src/xtalopt/structures/xtal.h
> M src/xtalopt/xtalopt.cpp
>
> Log Message:
> -----------
> Merge branch 'tickets/8/structure_saves_qsettings'
>
>
> Commit: 35384aaa026a229d03c4f05f3c4358dbab10adf0
> https://github.com/dlonie/XtalOpt/commit/35384aaa026a229d03c4f05f3c4358dbab10adf0
> Author: David Lonie <loniedavid at gmail.com>
> Date: 2010-06-11 (Fri, 11 Jun 2010)
>
> Changed paths:
> M src/globalsearch/macros.h
> M src/globalsearch/optbase.cpp
> M src/globalsearch/optbase.h
> M src/globalsearch/optimizer.cpp
> M src/globalsearch/optimizer.h
> M src/globalsearch/queuemanager.cpp
> M src/globalsearch/queuemanager.h
> M src/globalsearch/structure.cpp
> M src/globalsearch/structure.h
> M src/globalsearch/tracker.cpp
> M src/globalsearch/tracker.h
> M src/randomdock/extension.cpp
> M src/randomdock/extension.h
> M src/randomdock/optimizers/gamess.cpp
> M src/randomdock/optimizers/gamess.h
> M src/randomdock/randomdock.cpp
> M src/randomdock/randomdock.h
> M src/randomdock/structures/matrix.cpp
> M src/randomdock/structures/matrix.h
> M src/randomdock/structures/scene.cpp
> M src/randomdock/structures/scene.h
> M src/randomdock/structures/substrate.cpp
> M src/randomdock/structures/substrate.h
> M src/randomdock/templates.h
> M src/randomdock/ui/dialog.cpp
> M src/randomdock/ui/dialog.h
> M src/randomdock/ui/tab_conformers.cpp
> M src/randomdock/ui/tab_conformers.h
> M src/randomdock/ui/tab_edit.h
> M src/randomdock/ui/tab_init.cpp
> M src/randomdock/ui/tab_init.h
> M src/randomdock/ui/tab_log.h
> M src/randomdock/ui/tab_opt.h
> M src/randomdock/ui/tab_params.h
> M src/randomdock/ui/tab_plot.h
> M src/randomdock/ui/tab_progress.h
> M src/randomdock/ui/tab_sys.cpp
> M src/randomdock/ui/tab_sys.h
> M src/xtalopt/extension.cpp
> M src/xtalopt/extension.h
> M src/xtalopt/genetic.cpp
> M src/xtalopt/genetic.h
> M src/xtalopt/optimizers/gulp.cpp
> M src/xtalopt/optimizers/gulp.h
> M src/xtalopt/optimizers/pwscf.cpp
> M src/xtalopt/optimizers/pwscf.h
> M src/xtalopt/optimizers/vasp.cpp
> M src/xtalopt/optimizers/vasp.h
> M src/xtalopt/optimizers/xtaloptoptimizer.cpp
> M src/xtalopt/optimizers/xtaloptoptimizer.h
> M src/xtalopt/structures/xtal.cpp
> M src/xtalopt/structures/xtal.h
> M src/xtalopt/testing/xtalopttest.cpp
> M src/xtalopt/testing/xtalopttest.h
> M src/xtalopt/ui/dialog.h
> M src/xtalopt/ui/tab_edit.h
> M src/xtalopt/ui/tab_init.h
> M src/xtalopt/ui/tab_log.h
> M src/xtalopt/ui/tab_opt.h
> M src/xtalopt/ui/tab_plot.h
> M src/xtalopt/ui/tab_progress.h
> M src/xtalopt/ui/tab_sys.h
> M src/xtalopt/xtalopt.cpp
> M src/xtalopt/xtalopt.h
>
> Log Message:
> -----------
> Removed irrelevant portion of boilerplate statement.
>
>
> Commit: aacb0ba714091863f438b15c1f461d3de5adbc3a
> https://github.com/dlonie/XtalOpt/commit/aacb0ba714091863f438b15c1f461d3de5adbc3a
> Author: David Lonie <loniedavid at gmail.com>
> Date: 2010-06-11 (Fri, 11 Jun 2010)
>
> Changed paths:
> M src/globalsearch/macros.h
> M src/globalsearch/optbase.cpp
> M src/globalsearch/optbase.h
> M src/globalsearch/optimizer.cpp
> M src/globalsearch/optimizer.h
> M src/globalsearch/queuemanager.cpp
> M src/globalsearch/queuemanager.h
> M src/globalsearch/structure.cpp
> M src/globalsearch/structure.h
> M src/globalsearch/tracker.cpp
> M src/globalsearch/tracker.h
> M src/randomdock/extension.cpp
> M src/randomdock/extension.h
> M src/randomdock/optimizers/gamess.cpp
> M src/randomdock/optimizers/gamess.h
> M src/randomdock/randomdock.cpp
> M src/randomdock/randomdock.h
> M src/randomdock/structures/matrix.cpp
> M src/randomdock/structures/matrix.h
> M src/randomdock/structures/scene.cpp
> M src/randomdock/structures/scene.h
> M src/randomdock/structures/substrate.cpp
> M src/randomdock/structures/substrate.h
> M src/randomdock/templates.h
> M src/randomdock/ui/dialog.cpp
> M src/randomdock/ui/dialog.h
> M src/randomdock/ui/tab_conformers.cpp
> M src/randomdock/ui/tab_conformers.h
> M src/randomdock/ui/tab_edit.h
> M src/randomdock/ui/tab_init.cpp
> M src/randomdock/ui/tab_init.h
> M src/randomdock/ui/tab_log.h
> M src/randomdock/ui/tab_opt.h
> M src/randomdock/ui/tab_params.h
> M src/randomdock/ui/tab_plot.h
> M src/randomdock/ui/tab_progress.h
> M src/randomdock/ui/tab_sys.cpp
> M src/randomdock/ui/tab_sys.h
> M src/xtalopt/extension.cpp
> M src/xtalopt/extension.h
> M src/xtalopt/genetic.cpp
> M src/xtalopt/genetic.h
> M src/xtalopt/optimizers/gulp.cpp
> M src/xtalopt/optimizers/gulp.h
> M src/xtalopt/optimizers/pwscf.cpp
> M src/xtalopt/optimizers/pwscf.h
> M src/xtalopt/optimizers/vasp.cpp
> M src/xtalopt/optimizers/vasp.h
> M src/xtalopt/optimizers/xtaloptoptimizer.cpp
> M src/xtalopt/optimizers/xtaloptoptimizer.h
> M src/xtalopt/structures/xtal.cpp
> M src/xtalopt/structures/xtal.h
> M src/xtalopt/testing/xtalopttest.cpp
> M src/xtalopt/testing/xtalopttest.h
> M src/xtalopt/ui/dialog.h
> M src/xtalopt/ui/tab_edit.h
> M src/xtalopt/ui/tab_init.h
> M src/xtalopt/ui/tab_log.h
> M src/xtalopt/ui/tab_opt.h
> M src/xtalopt/ui/tab_plot.h
> M src/xtalopt/ui/tab_progress.h
> M src/xtalopt/ui/tab_sys.h
> M src/xtalopt/xtalopt.cpp
> M src/xtalopt/xtalopt.h
>
> Log Message:
> -----------
> Merge branch 'tickets/29/update_boilerplate'
>
>
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